DOE Data Explorer title logo U.S. Department of Energy
Office of Scientific and Technical Information

Title: Materials Data on Ca(WO2)2 by Materials Project

Abstract

Ca(WO2)2 is beta indium sulfide-derived structured and crystallizes in the trigonal R3m space group. The structure is three-dimensional. there are two inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded to four O2- atoms to form CaO4 tetrahedra that share corners with three equivalent CaO6 octahedra and corners with nine equivalent WO6 octahedra. The corner-sharing octahedra tilt angles range from 56–65°. There are three shorter (2.27 Å) and one longer (2.32 Å) Ca–O bond lengths. In the second Ca2+ site, Ca2+ is bonded to six O2- atoms to form CaO6 octahedra that share corners with three equivalent CaO4 tetrahedra and edges with six equivalent WO6 octahedra. There are three shorter (2.34 Å) and three longer (2.39 Å) Ca–O bond lengths. There are two inequivalent W3+ sites. In the first W3+ site, W3+ is bonded in a trigonal planar geometry to three equivalent O2- atoms. All W–O bond lengths are 2.02 Å. In the second W3+ site, W3+ is bonded to six O2- atoms to form WO6 octahedra that share corners with three equivalent CaO4 tetrahedra, edges with two equivalent CaO6 octahedra, and edges with four equivalent WO6 octahedra. There are a spread of W–O bond distances ranging frommore » 2.16–2.27 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Ca2+ and three W3+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three equivalent W3+ atoms. In the third O2- site, O2- is bonded to one Ca2+ and three equivalent W3+ atoms to form a mixture of distorted edge and corner-sharing OCaW3 tetrahedra. In the fourth O2- site, O2- is bonded to two Ca2+ and two equivalent W3+ atoms to form distorted OCa2W2 trigonal pyramids that share a cornercorner with one OCaW3 tetrahedra, corners with two equivalent OCa2W2 trigonal pyramids, an edgeedge with one OCaW3 tetrahedra, and edges with two equivalent OCa2W2 trigonal pyramids.« less

Authors:
Publication Date:
Other Number(s):
mvc-9988
DOE Contract Number:  
AC02-05CH11231; EDCBEE
Research Org.:
Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). LBNL Materials Project
Sponsoring Org.:
USDOE Office of Science (SC), Basic Energy Sciences (BES)
Collaborations:
MIT; UC Berkeley; Duke; U Louvain
Subject:
36 MATERIALS SCIENCE
Keywords:
crystal structure; Ca(WO2)2; Ca-O-W
OSTI Identifier:
1323851
DOI:
https://doi.org/10.17188/1323851

Citation Formats

The Materials Project. Materials Data on Ca(WO2)2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1323851.
The Materials Project. Materials Data on Ca(WO2)2 by Materials Project. United States. doi:https://doi.org/10.17188/1323851
The Materials Project. 2020. "Materials Data on Ca(WO2)2 by Materials Project". United States. doi:https://doi.org/10.17188/1323851. https://www.osti.gov/servlets/purl/1323851. Pub date:Wed Jul 22 00:00:00 EDT 2020
@article{osti_1323851,
title = {Materials Data on Ca(WO2)2 by Materials Project},
author = {The Materials Project},
abstractNote = {Ca(WO2)2 is beta indium sulfide-derived structured and crystallizes in the trigonal R3m space group. The structure is three-dimensional. there are two inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded to four O2- atoms to form CaO4 tetrahedra that share corners with three equivalent CaO6 octahedra and corners with nine equivalent WO6 octahedra. The corner-sharing octahedra tilt angles range from 56–65°. There are three shorter (2.27 Å) and one longer (2.32 Å) Ca–O bond lengths. In the second Ca2+ site, Ca2+ is bonded to six O2- atoms to form CaO6 octahedra that share corners with three equivalent CaO4 tetrahedra and edges with six equivalent WO6 octahedra. There are three shorter (2.34 Å) and three longer (2.39 Å) Ca–O bond lengths. There are two inequivalent W3+ sites. In the first W3+ site, W3+ is bonded in a trigonal planar geometry to three equivalent O2- atoms. All W–O bond lengths are 2.02 Å. In the second W3+ site, W3+ is bonded to six O2- atoms to form WO6 octahedra that share corners with three equivalent CaO4 tetrahedra, edges with two equivalent CaO6 octahedra, and edges with four equivalent WO6 octahedra. There are a spread of W–O bond distances ranging from 2.16–2.27 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Ca2+ and three W3+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three equivalent W3+ atoms. In the third O2- site, O2- is bonded to one Ca2+ and three equivalent W3+ atoms to form a mixture of distorted edge and corner-sharing OCaW3 tetrahedra. In the fourth O2- site, O2- is bonded to two Ca2+ and two equivalent W3+ atoms to form distorted OCa2W2 trigonal pyramids that share a cornercorner with one OCaW3 tetrahedra, corners with two equivalent OCa2W2 trigonal pyramids, an edgeedge with one OCaW3 tetrahedra, and edges with two equivalent OCa2W2 trigonal pyramids.},
doi = {10.17188/1323851},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}